
 CHEMBL568577

 80 82  0  0  0  0  0  0  0  0999 V2000
    3.3320    3.1699   -3.3961 C   0  0  0  0  0
    3.4032    3.3870   -2.0219 C   0  0  0  0  0
    3.0292    2.3768   -1.1347 C   0  0  0  0  0
    2.5822    1.1364   -1.6128 C   0  0  0  0  0
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    2.8885    1.9421   -3.8838 C   0  0  0  0  0
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    3.3373   -0.9252   -0.2654 C   0  0  0  0  0
    3.7634   -1.7859   -1.4678 C   0  0  0  0  0
    4.7305   -1.4890   -2.1722 O   0  0  0  0  0
    2.9801   -2.8855   -1.7218 N   0  0  0  0  0
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    5.6002   -4.5131   -2.3858 C   0  0  0  0  0
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    8.8255   -6.0689   -1.8484 C   0  0  0  0  0
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   10.1021   -5.6371   -1.7585 N   0  0  0  0  0
    1.8230   -4.2910   -3.2829 C   0  0  0  0  0
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    1.6120   -4.4656   -4.6196 N   0  0  0  0  0
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    3.9952    4.8614    2.7816 C   0  0  0  0  0
    4.2723    3.6219    3.2807 N   0  0  0  0  0
    6.7102   -0.3773    2.2633 N   0  0  0  0  0
    8.0503   -0.5573    2.0744 C   0  0  0  0  0
    8.7785    0.1994    1.4514 O   0  0  0  0  0
    8.5357   -1.7849    2.7397 C   0  0  0  0  0
    9.4471   -2.5508    2.1249 C   0  0  0  0  0
   10.0374   -3.7795    2.6800 C   0  0  0  0  0
    9.9789   -4.1165    4.0408 C   0  0  0  0  0
   10.6095   -5.2694    4.5212 C   0  0  0  0  0
   11.3115   -6.0913    3.6448 C   0  0  0  0  0
   11.3790   -5.7767    2.2914 C   0  0  0  0  0
   10.7432   -4.6269    1.8134 C   0  0  0  0  0
   12.1072   -7.4953    4.2393 Cl  0  0  0  0  0
    3.6252    3.9565   -4.0861 H   0  0  0  0  0
    3.7522    4.3424   -1.6363 H   0  0  0  0  0
    3.0931    2.5684   -0.0653 H   0  0  0  0  0
    2.1801   -0.0232   -3.3992 H   0  0  0  0  0
    2.8393    1.7708   -4.9558 H   0  0  0  0  0
    1.3605   -0.5289   -1.0751 H   0  0  0  0  0
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    2.9806   -1.5989    0.5242 H   0  0  0  0  0
    2.2048   -3.1301   -1.1112 H   0  0  0  0  0
    3.5988   -3.1428   -3.7020 H   0  0  0  0  0
    4.0904   -5.6426   -3.4186 H   0  0  0  0  0
    3.7927   -5.4711   -1.6951 H   0  0  0  0  0
    5.6911   -3.8683   -1.5045 H   0  0  0  0  0
    5.9383   -3.9265   -3.2492 H   0  0  0  0  0
    6.4386   -6.3847   -3.0692 H   0  0  0  0  0
    6.2138   -6.2731   -1.3033 H   0  0  0  0  0
    7.8493   -7.7761   -1.5252 H   0  0  0  0  0
    9.4309   -7.7404   -0.9967 H   0  0  0  0  0
   10.1441   -4.6643   -2.0512 H   0  0  0  0  0
   10.7314   -6.1984   -2.3197 H   0  0  0  0  0
    2.1799   -3.9947   -5.3122 H   0  0  0  0  0
    0.6823   -4.7552   -4.8983 H   0  0  0  0  0
    5.3294   -0.2245   -0.3852 H   0  0  0  0  0
    6.4994    1.2498    0.9425 H   0  0  0  0  0
    7.0723    2.0506    3.2720 H   0  0  0  0  0
    5.5508    1.4279    3.8689 H   0  0  0  0  0
    6.5696    4.1919    1.0703 H   0  0  0  0  0
    3.1654    5.4580    3.1360 H   0  0  0  0  0
    3.7483    3.1402    3.9995 H   0  0  0  0  0
    6.1739   -1.0728    2.7674 H   0  0  0  0  0
    8.1284   -2.0024    3.7168 H   0  0  0  0  0
    9.7859   -2.2658    1.1288 H   0  0  0  0  0
    9.4606   -3.4847    4.7565 H   0  0  0  0  0
   10.5578   -5.5091    5.5799 H   0  0  0  0  0
   11.9289   -6.4109    1.6019 H   0  0  0  0  0
   10.8090   -4.3979    0.7512 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
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  4  7  1  0  0  0
  5  6  2  0  0  0
  5 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 43 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL568577

>  <PubChem CID>
45487414

>  <Formula>
C30H36ClN9O4

>  <Molecular Weight>
622.127000

>  <IUPAC Name>
(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC2=CN=CN2)NC(=O)C=CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC2=CN=CN2)NC(=O)/C=C/C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C30H36ClN9O4/c31-21-11-8-19(9-12-21)10-13-26(41)38-25(16-22-17-35-18-37-22)29(44)40-24(15-20-5-2-1-3-6-20)28(43)39-23(27(32)42)7-4-14-36-30(33)34/h1-3,5-6,8-13,17-18,23-25H,4,7,14-16H2,(H2,32,42)(H,35,37)(H,38,41)(H,39,43)(H,40,44)(H4,33,34,36)/b13-10+/t23-,24-,25+/m1/s1

>  <InChI Key>
CVVWWYJPDWRAEB-FULHUOFVSA-N

